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Volumn 43, Issue 10, 2004, Pages 3151-3158

Electron Delocalization in Nickel Metallic Wires: A DFT Investigation of Ni3(dpa)4Cl2 and [Ni3(dpa) 4]3+ (dpa = Dipyridylamide) and Extension to Higher Nuclearity Chains

Author keywords

[No Author keywords available]

Indexed keywords

AMIDE; BIPYRIDINE DERIVATIVE; LIGAND; NICKEL COMPLEX;

EID: 2442690754     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic040011j     Document Type: Article
Times cited : (77)

References (86)
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    • note
    • center becomes slightly negative (Table 2).
  • 85
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    • note
    • term.-N bond length is limited to 0.07 Å and that of Ni-Ni to 0.03 Å (Table 1). This should be assigned to the well-documented trend toward orbital overdelocalization induced by pure GGA functionals which tends to smooth the description of "catastrophic" events such as bond-breaking.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.